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Across descriptors, significant differences in indices were demonstrated (analysis-of-variance, P ≤ 0.0001).
The multivariate relationships (joint distribution) between the indices (MP, TE, TMAX, AUC, CMAX and KE), for survivors and non-survivors across descriptors, were displayed using biplots [ 29].
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Similarly to k-NN, KDE addresses data density, however the former focuses on local neighborhoods whereas the latter addresses overall data density across descriptor space.
It also accounts for the fact that the sulfonyl and sulfamoyl subclasses are cleanly separated in the hologram space (Fig. 3B) but not in the space defined by the corresponding molecular fields (Fig. 3A). Figure 3 The distribution of activity across descriptor spaces for compounds in the COX-2 data set.
Two compounds were removed as they had several "NA" values across multiple descriptors.
The performance gap between Novartis and external sets persists across different descriptors and learning methods.
An exhaustive search for each of the parameters is not feasible due to the size of the datasets and total number of parameters across the descriptors.
Fig. 3B shows the distribution of activity across the descriptor space defined by the compounds' molecular holograms.
The top panels in Fig. 4(A C) show the distributions of the individual observed errors in predicted activity (|e|) across the descriptor space, whereas the bottom panels (D-F) show distributions of the corresponding predictive uncertainties estimated using DPRESS.
The main goal of the work reported here was to see how well local estimates of predictive error obtained by DPRESS reflect the actual distribution of predictive error across the descriptor space.
Examination of the distribution of predictive errors across the descriptor space makes it clear that errors are consistently larger in some regions than in others – i.e., the predictive error is heteroskedastic (Fig. 4).
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com